(3S)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)heptan-1-one

C20H23ClO2 — CID 101470095

IUPAC(3S)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)heptan-1-one
SMILESCCCC[C@@H](CC(=O)c1ccc(OC)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClO2/c1-3-4-5-17(15-6-10-18(21)11-7-15)14-20(22)16-8-12-19(23-2)13-9-16/h6-13,17H,3-5,14H2,1-2H3/t17-/m0/s1
InChIKeyCJNOBIKJDKSSEU-KRWDZBQOSA-N
MW330.86 g/mol
LogP5.90
Rot. Bonds8

About (3S)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)heptan-1-one

(3S)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)heptan-1-one (PubChem CID 101470095) has the molecular formula C20H23ClO2 and a molecular weight of 330.86 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)heptan-1-one.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)heptan-1-one
PubChem CID101470095
Molecular FormulaC20H23ClO2
Molecular Weight330.86 g/mol
Exact Mass330.14
IUPAC Name(3S)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)heptan-1-one
SMILESCCCC[C@@H](CC(=O)c1ccc(OC)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClO2/c1-3-4-5-17(15-6-10-18(21)11-7-15)14-20(22)16-8-12-19(23-2)13-9-16/h6-13,17H,3-5,14H2,1-2H3/t17-/m0/s1
InChIKeyCJNOBIKJDKSSEU-KRWDZBQOSA-N
XLogP5.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.86
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 57258892
3-bromo-1-(4-methoxyphenyl)heptan-1-one
CID 22934236
1-methoxy-4-nonan-5-ylbenzene
CID 14937032
6-(4-methoxyphenyl)hexadecan-8-one
CID 132549472
1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione
CID 66572947
(3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione
CID 46242276
3-fluoro-1-(4-methoxyphenyl)undecan-1-one
CID 22934232
3-anilino-1-(4-chlorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 12996503
(3R)-3-(4-chloroanilino)-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 7290250
3-(4-chlorophenyl)-1-phenylpentan-1-one
CID 11391641
(3S)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 2222887
(3R)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 2222888

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)heptan-1-one?
The IUPAC name of (3S)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)heptan-1-one (CID 101470095) is (3S)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)heptan-1-one.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)heptan-1-one?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)heptan-1-one is CCCC[C@@H](CC(=O)c1ccc(OC)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)heptan-1-one?
The InChIKey is CJNOBIKJDKSSEU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23ClO2/c1-3-4-5-17(15-6-10-18(21)11-7-15)14-20(22)16-8-12-19(23-2)13-9-16/h6-13,17H,3-5,14H2,1-2H3/t17-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)heptan-1-one?
(3S)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)heptan-1-one has a molecular weight of 330.86 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)heptan-1-one is sourced from PubChem (CID 101470095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).